CID 13607383

Rac-(1r,4r)-4-carbamoylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1CC(CCC1C(=O)N)C(=O)O
InChI
InChI=1S/C8H13NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)
InChIKey
ZATPPBWCNUNFLZ-UHFFFAOYSA-N
Compound name
4-carbamoylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

171.08954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 136.6
[M+Na]+ 194.07876 140.9
[M-H]- 170.08226 137.7
[M+NH4]+ 189.12336 155.2
[M+K]+ 210.05270 139.9
[M+H-H2O]+ 154.08680 131.2
[M+HCOO]- 216.08774 155.0
[M+CH3COO]- 230.10339 178.4
[M+Na-2H]- 192.06421 137.9
[M]+ 171.08899 130.2
[M]- 171.09009 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe